methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate

C14H18F2N2O3 — CID 137450864

IUPACmethyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C14H18F2N2O3/c1-21-14(20)11-3-2-6-18(13(11)19)10-4-7-17(8-5-10)9-12(15)16/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyLKIKBSCGBOASPM-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.54
Rot. Bonds4

About methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate

methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate (PubChem CID 137450864) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate
PubChem CID137450864
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C14H18F2N2O3/c1-21-14(20)11-3-2-6-18(13(11)19)10-4-7-17(8-5-10)9-12(15)16/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyLKIKBSCGBOASPM-UHFFFAOYSA-N
XLogP1.54
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate (CID 137450864) is methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(C2CCN(CC(F)F)CC2)c1=O.
What is the InChIKey of methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The InChIKey is LKIKBSCGBOASPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-21-14(20)11-3-2-6-18(13(11)19)10-4-7-17(8-5-10)9-12(15)16/h2-3,6,10,12H,4-5,7-9H2,1H3.
What are the key properties of methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate?
methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).